3,5-difluoro-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 674683
• 分子式: C15H16F2N2OS
• 平均质量: 310.3621464
• 单一同位素质量: 310.09514058
• SMILES: c1(C(=O)N(Cc2cscc2)CC(C)C)ncc(cc1F)F
• Canonical SMILES: CC(CN(C(=O)c1ncc(cc1F)F)Cc1cscc1)C
• InChI: InChI=1S/C15H16F2N2OS/c1-10(2)7-19(8-11-3-4-21-9-11)15(20)14-13(17)5-12(16)6-18-14/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: FHEBWBSAKRWJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 3,5-difluoro-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)pyridine-2-carboxamide
• 别名: 3,5-difluoro-N-isobutyl-N-(3-thienylmethyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4740384
• LogD (pH = 7.4): 3.4740384
• Log P: 3.4740384
• 摩尔折射率: 78.2963 cm^3
• 极化性: 29.164179 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.14
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5